Molecule

ID:17683

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃BrN₂OS
Molecular Mass
277.18132
Exact Mass
275.99319605
Charge
0
InChI
InChI=1S/C9H13BrN2OS/c1-4-7-6(3)14-9(11-7)12-8(13)5(2)10/h5H,4H2,1-3H3,(H,11,12,13)
InChIKey
QZUBVHBFBZKVBI-UHFFFAOYSA-N
Canonic Smiles
CCc1nc(sc1C)NC(=O)C(Br)C
Isomeric Smiles
c1(nc(c(s1)C)CC)NC(=O)C(C)Br
Calculated Properties
JChem
Acid pKa
10.713473
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.323364
LogD (pH = 7.4)
3.3231685
Log P
3.323369
Molar Refractivity
62.108
Polarizability
23.074526
Polar Surface Area
41.99
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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